2-[benzyl(methyl)amino]-N-(1-hydroxypropan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 674601
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)NC(CO)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: OCC(NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H26N2O2/c1-16(15-24)22-20(25)21(12-18-10-6-7-11-19(18)13-21)23(2)14-17-8-4-3-5-9-17/h3-11,16,24H,12-15H2,1-2H3,(H,22,25)
• InChIKey: WFZQTYRTBLITPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-(1-hydroxypropan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-(1-hydroxypropan-2-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-(2-hydroxy-1-methylethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.373656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26831046
• LogD (pH = 7.4): 2.0421383
• Log P: 2.8767693
• 摩尔折射率: 100.5025 cm^3
• 极化性: 39.129875 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6